Combined Use of Optical Spectroscopy and Computational Methods to Study the Binding and the Photoinduced Conformational Modification of Proteins When NMR and X-Ray Structural Determinations Are Not an Option

Novel carbazole-based ionic liquids and their charge-transfer kinetics pertaining to Marcus theory towards highly efficient redox active electrolytes

“…The physical parameters within the system, along with the ions and solvents, have correlations with the kinetic constant, as elucidated by the works of Marcus, Hush, Levich, and Dodognaze. The solvation radius, a measure of an atom's exposure to the solvent, 37 influences the kinetic constant ( k 0 ) due to its role in the electron transfer phenomenon, which is significantly radius-dependent. Marcus established the classical formalism that will be elaborated upon in the subsequent discussion.…”

In vitro evaluation of the conjugations of neonicotinoids with transport protein: photochemistry, ligand docking and molecular dynamics studies

“…Actually, owing to steric effects between the side chain of the Trp residue and the polypeptide backbone, all rotamers are not equally possible. 68,69 The quenching group that is closest to the indole moiety is the amino group aer the protein-neonicotinoid conjugation occurs; as a result, this rotamer has the maximum population and a uorescence lifetime of 7.18 ns. However, if amino and carbonyl groups are close to the indole ring, this rotamer might have the short lifetime of 3.14 ns of 3.14 ns.…”

Biological assessment of neonicotinoids imidacloprid and its major metabolites for potentially human health using globular proteins as a model

“…On the whole, a ligand with a relatively high protein binding affinity will have a long half-life, which may increase its toxicity. Conversely, a ligand with a low protein binding affinity is limited in its ability to perfuse tissues and reach the site of action [72]. Unfortunately, the exactly toxicological data regarding the metabolites of imidacloprid have not been reported in the literature up to now.…”